1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

2.1.2 InChI

InChI=1S/C25H28O5/c26-19(12-11-17-7-3-1-4-8-17)13-14-20-21-15-24(27)29-23(21)16-22(20)30-25(28)18-9-5-2-6-10-18/h1-10,19-23,26H,11-16H2

2.1.3 InChI Key

MBBFNNOWIDFYRJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C2C(CC(=O)O2)C(C1OC(=O)C3=CC=CC=C3)CCC(CCC4=CC=CC=C4)O

2.2 Create Date

2014-07-01

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₈O₅
Molecular Weight	408.5 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Exact Mass	408.19367399 g/mol
Monoisotopic Mass	408.19367399 g/mol
Topological Polar Surface Area	72.8 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	578
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

[4-(3-Hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] Benzoate